Density functional tight binding-based free energy simulations in the DFTB+ program.

Izaac Mitchell Bálint Aradi Alister J. Page

Published in: J. Comput. Chem. (2018)

Keyphrases

free energy
upper bound
lower bound
belief propagation
fixed point
competitive learning
approximate inference
posterior distribution
pairwise
high quality
optimal solution
worst case
graphical models
energy minimization
message passing